2-[4-(dimethylcarbamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide

C22H25N5O2S — CID 50925626

IUPAC2-[4-(dimethylcarbamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESCN(C)C(=O)c1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1
InChIInChI=1S/C22H25N5O2S/c1-27(2)22(29)14-7-5-13(6-8-14)18-10-16-19(30-18)17(20(23)28)12-25-21(16)26-15-4-3-9-24-11-15/h5-8,10,12,15,24H,3-4,9,11H2,1-2H3,(H2,23,28)(H,25,26)/t15-/m0/s1
InChIKeyMQWBJIJVZIBFME-HNNXBMFYSA-N
MW423.54 g/mol
LogP2.93
Rot. Bonds5

About 2-[4-(dimethylcarbamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide

2-[4-(dimethylcarbamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 50925626) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[4-(dimethylcarbamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name2-[4-(dimethylcarbamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
PubChem CID50925626
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-[4-(dimethylcarbamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESCN(C)C(=O)c1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1
InChIInChI=1S/C22H25N5O2S/c1-27(2)22(29)14-7-5-13(6-8-14)18-10-16-19(30-18)17(20(23)28)12-25-21(16)26-15-4-3-9-24-11-15/h5-8,10,12,15,24H,3-4,9,11H2,1-2H3,(H2,23,28)(H,25,26)/t15-/m0/s1
InChIKeyMQWBJIJVZIBFME-HNNXBMFYSA-N
XLogP2.93
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylcarbamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 2-[4-(dimethylcarbamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide (CID 50925626) is 2-[4-(dimethylcarbamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 2-[4-(dimethylcarbamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 2-[4-(dimethylcarbamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide is CN(C)C(=O)c1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1.
What is the InChIKey of 2-[4-(dimethylcarbamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is MQWBJIJVZIBFME-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-27(2)22(29)14-7-5-13(6-8-14)18-10-16-19(30-18)17(20(23)28)12-25-21(16)26-15-4-3-9-24-11-15/h5-8,10,12,15,24H,3-4,9,11H2,1-2H3,(H2,23,28)(H,25,26)/t15-/m0/s1.
What are the key properties of 2-[4-(dimethylcarbamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
2-[4-(dimethylcarbamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylcarbamoyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 50925626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).